4-(benzylsulfamoyl)benzenecarbothioamide

C14H14N2O2S2 — CID 3643967

IUPAC4-(benzylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C14H14N2O2S2/c15-14(19)12-6-8-13(9-7-12)20(17,18)16-10-11-4-2-1-3-5-11/h1-9,16H,10H2,(H2,15,19)
InChIKeyIHOZTGMPOUXARZ-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.80
Rot. Bonds5

About 4-(benzylsulfamoyl)benzenecarbothioamide

4-(benzylsulfamoyl)benzenecarbothioamide (PubChem CID 3643967) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-(benzylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(benzylsulfamoyl)benzenecarbothioamide
PubChem CID3643967
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC Name4-(benzylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C14H14N2O2S2/c15-14(19)12-6-8-13(9-7-12)20(17,18)16-10-11-4-2-1-3-5-11/h1-9,16H,10H2,(H2,15,19)
InChIKeyIHOZTGMPOUXARZ-UHFFFAOYSA-N
XLogP1.80
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide
CID 62312387
2-[4-(benzylsulfamoyl)phenyl]ethanethioamide
CID 79185403
4-(benzylsulfamoyl)benzoate
CID 4743721
N-benzyl-4-fluorobenzenesulfonamide
CID 835474
1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
CID 4928890
1-N,4-N-bis[4-(benzylsulfamoyl)phenyl]benzene-1,4-dicarboxamide
CID 4929117
4-(aminomethyl)-N-benzylbenzenesulfonamide;hydrochloride
CID 22051273
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 4929080
4-[4-(benzylsulfamoyl)phenyl]-N-phenylbenzamide
CID 46385849
N-benzyl-4-(3-hydroxypropyl)benzenesulfonamide
CID 39436087
N-benzyl-4-(piperidine-1-carbonyl)benzenesulfonamide
CID 109059407
N-benzyl-4-[[(4-bromophenyl)sulfonylamino]methyl]benzamide
CID 15990884

Frequently Asked Questions

What is the IUPAC name of 4-(benzylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 4-(benzylsulfamoyl)benzenecarbothioamide (CID 3643967) is 4-(benzylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 4-(benzylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 4-(benzylsulfamoyl)benzenecarbothioamide is NC(=S)c1ccc(S(=O)(=O)NCc2ccccc2)cc1.
What is the InChIKey of 4-(benzylsulfamoyl)benzenecarbothioamide?
The InChIKey is IHOZTGMPOUXARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c15-14(19)12-6-8-13(9-7-12)20(17,18)16-10-11-4-2-1-3-5-11/h1-9,16H,10H2,(H2,15,19).
What are the key properties of 4-(benzylsulfamoyl)benzenecarbothioamide?
4-(benzylsulfamoyl)benzenecarbothioamide has a molecular weight of 306.41 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 3643967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).